Articoli con mandati relativi all'accesso pubblico - M. Scott ShellUlteriori informazioni
Non disponibili pubblicamente: 6
Coarse‐Graining with the Relative Entropy
MS Shell
Advances in chemical physics 161, 395-441, 2016
Mandati: US National Science Foundation
Transferable coarse-grained models of liquid–liquid equilibrium using local density potentials optimized with the relative entropy
T Sanyal, MS Shell
The Journal of Physical Chemistry B 122 (21), 5678-5693, 2018
Mandati: US National Science Foundation
Are AMBER force fields and implicit solvation models additive? A folding study with a balanced peptide test set
MK Robinson, JI Monroe, MS Shell
Journal of Chemical Theory and Computation 12 (11), 5631-5642, 2016
Mandati: US National Science Foundation
Relationships between molecular structural order parameters and equilibrium water dynamics in aqueous mixtures
DC Robinson Brown, TR Webber, S Jiao, DM Rivera Mirabal, S Han, ...
The Journal of Physical Chemistry B 127 (20), 4577-4594, 2023
Mandati: US National Science Foundation, US Department of Energy
Can Simple Interaction Models Explain Sequence-Dependent Effects in Peptide Homodimerization?
DJ Smith, MS Shell
The Journal of Physical Chemistry B 121 (24), 5928-5943, 2017
Mandati: US National Science Foundation
Bridging the Gap in Cryopreservation Mechanism: Unraveling the Interplay between Structure, Dynamics, and Thermodynamics in Cryoprotectant Aqueous Solutions
DD Mahanta, DR Brown, T Webber, S Pezzotti, G Schwaab, S Han, ...
The Journal of Physical Chemistry B 128 (15), 3720-3731, 2024
Mandati: European Commission
Disponibili pubblicamente: 43
The protein folding problem
KA Dill, SB Ozkan, MS Shell, TR Weikl
Annu. Rev. Biophys. 37 (1), 289-316, 2008
Mandati: US National Institutes of Health
The search for the hydrophobic force law
MU Hammer, TH Anderson, A Chaimovich, MS Shell, J Israelachvili
Faraday discussions 146, 299-308, 2010
Mandati: US National Institutes of Health
A test on peptide stability of AMBER force fields with implicit solvation
MS Shell, R Ritterson, KA Dill
The Journal of Physical Chemistry B 112 (22), 6878-6886, 2008
Mandati: US National Institutes of Health
Surface chemical heterogeneity modulates silica surface hydration
AM Schrader, JI Monroe, R Sheil, HA Dobbs, TJ Keller, Y Li, S Jain, ...
Proceedings of the National Academy of Sciences 115 (12), 2890-2895, 2018
Mandati: US National Science Foundation
The impact of resolution upon entropy and information in coarse-grained models
TT Foley, MS Shell, WG Noid
The Journal of chemical physics 143 (24), 2015
Mandati: US National Institutes of Health
Coarse-grained models using local-density potentials optimized with the relative entropy: Application to implicit solvation
T Sanyal, MS Shell
The Journal of chemical physics 145 (3), 2016
Mandati: US National Science Foundation
Water structure and properties at hydrophilic and hydrophobic surfaces
J Monroe, M Barry, A DeStefano, P Aydogan Gokturk, S Jiao, ...
Annual Review of Chemical and Biomolecular Engineering 11 (1), 523-557, 2020
Mandati: US National Science Foundation, US Department of Energy, German Research …
Designing solute-tailored selectivity in membranes: Perspectives for water reuse and resource recovery
R Sujanani, MR Landsman, S Jiao, JD Moon, MS Shell, DF Lawler, ...
ACS Macro Letters 9 (11), 1709-1717, 2020
Mandati: US National Science Foundation, US Department of Energy
Development of an optimized activatable MMP-14 targeted SPECT imaging probe
GA Watkins, EF Jones, MS Shell, HF VanBrocklin, MH Pan, SM Hanrahan, ...
Bioorganic & medicinal chemistry 17 (2), 653-659, 2009
Mandati: US National Institutes of Health
Electric double-layer structure in primitive model electrolytes: comparing molecular dynamics with local-density approximations
B Giera, N Henson, EM Kober, MS Shell, TM Squires
Langmuir 31 (11), 3553-3562, 2015
Mandati: US Department of Energy
Computational discovery of chemically patterned surfaces that effect unique hydration water dynamics
JI Monroe, MS Shell
Proceedings of the National Academy of Sciences 115 (32), 8093-8098, 2018
Mandati: US National Science Foundation
An information-theory-based approach for optimal model reduction of biomolecules
M Giulini, R Menichetti, MS Shell, R Potestio
Journal of chemical theory and computation 16 (11), 6795-6813, 2020
Mandati: US National Science Foundation, European Commission
Blind test of physics-based prediction of protein structures
MS Shell, SB Ozkan, V Voelz, GA Wu, KA Dill
Biophysical journal 96 (3), 917-924, 2009
Mandati: US National Institutes of Health
Unraveling hydrophobic interactions at the molecular scale using force spectroscopy and molecular dynamics simulations
P Stock, JI Monroe, T Utzig, DJ Smith, MS Shell, M Valtiner
ACS nano 11 (3), 2586-2597, 2017
Mandati: US National Science Foundation, German Research Foundation, European Commission
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